ethyl 2-[3-cyano-4-(2-methylpropoxy)phenyl]-4-methyl-1,3-thiazole-5-carboxylate

• ChemBase编号: 287826
• 分子式: C18H20N2O3S
• 平均质量: 344.428
• 单一同位素质量: 344.11946351
• SMILES: O=C(c1c(C)nc(c2ccc(OCC(C)C)c(C#N)c2)s1)OCC
• Canonical SMILES: CCOC(=O)c1sc(nc1C)c1ccc(c(c1)C#N)OCC(C)C
• InChI: InChI=1S/C18H20N2O3S/c1-5-22-18(21)16-12(4)20-17(24-16)13-6-7-15(14(8-13)9-19)23-10-11(2)3/h6-8,11H,5,10H2,1-4H3
• InChIKey: OGAZOYHQFBSRMC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 2-[3-cyano-4-(2-methylpropoxy)phenyl]-4-methyl-1,3-thiazole-5-carboxylate
• IUPAC传统名: ethyl 2-[3-cyano-4-(2-methylpropoxy)phenyl]-4-methyl-1,3-thiazole-5-carboxylate
• 别名: Ethyl 2-(3-cyano-4-isobutoxyphenyl)-4-methyl-5-thiazolecarboxylate

登记号

• CAS号: 160844-75-7
• PubChem SID: 180673357
• PubChem CID: 9884549

理论计算性质

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 4.223628
• LogD (pH = 7.4): 4.2236314
• Log P: 4.2236314
• 摩尔折射率: 103.4465 cm^3
• 极化性: 36.307 Å^3
• 极化表面积: 72.21 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

分子性质

产品相关信息

• 纯度: 95+%; 97%